4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one

C23H20N4O2S — CID 89117486

IUPAC4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one
SMILESO=C1CCC(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C23H20N4O2S/c28-17-9-5-15(6-10-17)21-22(25-14-13-24-21)29-18-11-7-16(8-12-18)26-23-27-19-3-1-2-4-20(19)30-23/h1-4,7-8,11-15H,5-6,9-10H2,(H,26,27)
InChIKeyQXCGSGCFZLWJAE-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.85
Rot. Bonds5

About 4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one

4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one (PubChem CID 89117486) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one
PubChem CID89117486
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one
SMILESO=C1CCC(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C23H20N4O2S/c28-17-9-5-15(6-10-17)21-22(25-14-13-24-21)29-18-11-7-16(8-12-18)26-23-27-19-3-1-2-4-20(19)30-23/h1-4,7-8,11-15H,5-6,9-10H2,(H,26,27)
InChIKeyQXCGSGCFZLWJAE-UHFFFAOYSA-N
XLogP5.85
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one
CID 59326966
1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol
CID 90968858
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-ol
CID 46209047
N-[2-fluoro-4-[3-(oxan-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
CID 59351278
N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 89070042
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid
CID 46209166
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxamide
CID 46209274
4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
CID 59327045
N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 143998397
[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate
CID 89075218
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-4-methylpiperidin-4-ol
CID 46208936
N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
CID 141270484

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one (CID 89117486) is 4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one is O=C1CCC(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one?
The InChIKey is QXCGSGCFZLWJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c28-17-9-5-15(6-10-17)21-22(25-14-13-24-21)29-18-11-7-16(8-12-18)26-23-27-19-3-1-2-4-20(19)30-23/h1-4,7-8,11-15H,5-6,9-10H2,(H,26,27).
What are the key properties of 4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one?
4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one has a molecular weight of 416.51 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 89117486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).